NP-MRD: Showing NP-Card for n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid (NP0279769)

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Record Information

Version

2.0

Created at

2022-09-09 05:16:40 UTC

Updated at

2022-09-09 05:16:40 UTC

NP-MRD ID

NP0279769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

Description

Cyclotheonamide C belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid is found in Theonella swinhoei. n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid was first documented in 2008 (PMID: 18661464). Based on a literature review very few articles have been published on Cyclotheonamide C (PMID: 19203293).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207162D          

 53 56  0  0  1  0            999 V2000
    1.0164   -4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2539   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0434   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -4.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 12 16  1  6  0  0  0
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 32 33  1  0  0  0  0
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 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 38 29  1  4  0  0  0
 38 39  2  0  0  0  0
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 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

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 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
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 37 38  2  0
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 39 40  2  0
 40 41  1  0
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 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
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 47 48  1  0
 48 49  2  0
 42 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 53  9  1  0
 17 13  1  0
 38 32  1  0
 49 44  1  0
  4 55  1  0
  4 56  1  0
  2  1  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  6
 12 65  1  0
 13 66  1  6
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 20 73  1  1
 24 76  1  0
 24 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 33 82  1  0
 34 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 41 87  1  0
 42 88  1  1
 43 89  1  0
 43 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 22 74  1  0
 23 75  1  0
M  END


  Mrv1652309092207162D          

 53 56  0  0  1  0            999 V2000
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414   -4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -4.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565   -3.6443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6485   -2.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9840   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4564   -5.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6164   -7.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -7.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289  -10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -9.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765  -10.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -8.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -8.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -8.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -9.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -7.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039   -7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -7.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 19 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 38 29  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0279769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NCCC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CN=C(O)\C=C/C(=C/C2=CC=C(O)C=C2)/N=C(O)[C@@H](CC2=CC=CC=C2)NC(=O)C1=O)N=CO

> <INCHI_IDENTIFIER>
InChI=1S/C36H43N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,18,21,26-29,47H,4-5,8-9,16-17,19-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-,24-18-/t26-,27+,28-,29-/m0/s1

> <INCHI_KEY>
HMUQNDMDPBLLAI-WEOMGAEASA-N

> <FORMULA>
C36H43N9O8

> <MOLECULAR_WEIGHT>
729.795

> <EXACT_MASS>
729.323459381

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.1445413340194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7R,10Z,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3H,4H,5H,6H,7H,10H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

> <JCHEM_LOGP>
-0.0568946895730109

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.295346850989709

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4001913893364706

> <JCHEM_PKA_STRONGEST_BASIC>
11.926088669265985

> <JCHEM_POLAR_SURFACE_AREA>
278.96999999999997

> <JCHEM_REFRACTIVITY>
206.22009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7R,10Z,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3H,6H,7H,15H,16H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  N   UNK     0       1.897  -7.906   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.897 -10.574   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       4.207  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.977 -10.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517 -10.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.827  -9.240   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.597  -7.906   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.281  -7.833   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.864  -9.259   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.425  -6.803   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.746  -5.296   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.277  -5.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.904  -6.542   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.759  -7.573   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      13.439  -9.079   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.052  -9.748   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.217 -10.574   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      15.757 -10.607   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      16.556  -9.290   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.095  -9.324   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.447 -11.907   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.217 -13.241   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.447 -14.575   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.907 -14.575   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.217 -15.908   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.447 -17.242   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.907 -17.242   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.137 -18.576   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.597 -18.576   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.827 -19.909   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.287 -19.909   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.979 -18.114   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.743 -19.032   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.825 -16.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.365 -16.780   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      11.137 -15.908   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.597 -15.908   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.827 -17.242   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.827 -14.575   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.287 -14.575   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.517 -15.908   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.287 -17.242   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.517 -18.576   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.977 -18.576   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.207 -17.242   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.977 -15.908   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.597 -13.241   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       8.827 -11.907   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.287 -11.907   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.597 -10.574   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.137 -10.574   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    8   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₃N₉O₈

Average Mass

729.7950 Da

Monoisotopic Mass

729.32346 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC(=N)NCCC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CN=C(O)\C=C/C(=C/C2=CC=C(O)C=C2)/N=C(O)[C@@H](CC2=CC=CC=C2)NC(=O)C1=O)N=CO

InChI Identifier

InChI=1S/C36H43N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,18,21,26-29,47H,4-5,8-9,16-17,19-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-,24-18-/t26-,27+,28-,29-/m0/s1

InChI Key

HMUQNDMDPBLLAI-WEOMGAEASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Theonella swinhoei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Alpha-dipeptide
Cyclic alpha peptide
Macrolactam
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Ketone
Lactam
Cyclic ketone
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038901

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101262666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Faure S, Hjelmgaard T, Roche SP, Aitken DJ: Passerini reaction-amine deprotection-acyl migration peptide assembly: efficient formal synthesis of cyclotheonamide C. Org Lett. 2009 Mar 5;11(5):1167-70. doi: 10.1021/ol900048r. [PubMed:19203293 ]
Roche SP, Faure S, Aitken DJ: Total synthesis of cyclotheonamide C using a tandem backbone-extension-coupling methodology. Angew Chem Int Ed Engl. 2008;47(36):6840-2. doi: 10.1002/anie.200802005. [PubMed:18661464 ]
LOTUS database [Link]

Showing NP-Card for n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid (NP0279769)

MOL for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D MOL for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D SDF for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D-SDF for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

PDB for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D PDB for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

SMILES for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

INCHI for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

Structure for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)

3D Structure for NP0279769 (n-[(3s,7r,10z,16s,21as)-7-benzyl-3-(3-carbamimidamidopropyl)-1,8,13-trihydroxy-10-[(4-hydroxyphenyl)methylidene]-4,5,17-trioxo-3h,6h,7h,15h,16h,19h,20h,21h,21ah-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]carboximidic acid)